methyl (2S,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate
| Internal ID | feb03e93-4e2f-4395-93a0-2c50b7719d22 |
| Taxonomy | Lipids and lipid-like molecules > Steroids and steroid derivatives > Steroidal glycosides > Steroid glucuronide conjugates |
| IUPAC Name | methyl (2S,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate |
| SMILES (Canonical) | CCC(C(C)C)C(=O)CC(C)C1=C(C(=O)C2C1(CCC3C2CCC4C3(CCC(C4)OC5C(C(C(C(O5)C(=O)OC)OC6C(C(C(C(O6)C)O)O)O)O)O)C)C)O |
| SMILES (Isomeric) | CC[C@H](C(C)C)C(=O)C[C@@H](C)C1=C(C(=O)[C@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)OC)O[C@@H]6[C@@H]([C@@H]([C@H]([C@@H](O6)C)O)O)O)O)O)C)C)O |
| InChI | InChI=1S/C42H66O14/c1-9-23(18(2)3)26(43)16-19(4)27-30(45)31(46)28-24-11-10-21-17-22(12-14-41(21,6)25(24)13-15-42(27,28)7)54-40-35(50)33(48)36(37(56-40)38(51)52-8)55-39-34(49)32(47)29(44)20(5)53-39/h18-25,28-29,32-37,39-40,44-45,47-50H,9-17H2,1-8H3/t19-,20+,21+,22+,23-,24-,25+,28+,29+,32-,33-,34-,35-,36+,37+,39-,40-,41+,42-/m1/s1 |
| InChI Key | CPOIDWLCBCSIDX-HUMWZPBRSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C42H66O14 |
| Molecular Weight | 795.00 g/mol |
| Exact Mass | 794.44525677 g/mol |
| Topological Polar Surface Area (TPSA) | 219.00 Ų |
| XlogP | 3.50 |
| There are no found synonyms. |
![2D Structure of methyl (2S,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate](https://plantaedb.com/storage/docs/compounds/2023/11/c1040d10-8623-11ee-b12a-1ff8cd5e668c.jpg "2D Structure of methyl (2S,3S,4R,5R,6R)-6-[[(3S,5S,8R,9S,10S,13S,14R)-17-[(2R,5R)-5-ethyl-6-methyl-4-oxoheptan-2-yl]-16-hydroxy-10,13-dimethyl-15-oxo-1,2,3,4,5,6,7,8,9,11,12,14-dodecahydrocyclopenta[a]phenanthren-3-yl]oxy]-4,5-dihydroxy-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxyoxane-2-carboxylate")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| No predicted properties yet! | |||
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 98.75% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.78% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 96.48% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 95.68% | 96.38% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.58% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.98% | 97.25% |
| CHEMBL1806 | P11388 | DNA topoisomerase II alpha | 92.56% | 89.00% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 91.44% | 90.71% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 91.03% | 95.71% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.57% | 97.09% |
| CHEMBL4303 | P08238 | Heat shock protein HSP 90-beta | 88.55% | 96.77% |
| CHEMBL1907603 | Q05586 | Glutamate NMDA receptor; GRIN1/GRIN2B | 88.52% | 95.89% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 87.17% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.80% | 94.33% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.18% | 98.10% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 86.09% | 98.46% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 85.83% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 84.90% | 95.71% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 84.05% | 96.90% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.85% | 95.56% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.78% | 99.17% |
| CHEMBL1871 | P10275 | Androgen Receptor | 83.73% | 96.43% |
| CHEMBL3430907 | Q96GD4 | Aurora kinase B/Inner centromere protein | 83.68% | 97.50% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 82.86% | 98.03% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 82.63% | 98.05% |
| CHEMBL2842 | P42345 | Serine/threonine-protein kinase mTOR | 81.88% | 92.78% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.33% | 95.89% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.31% | 100.00% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.82% | 99.23% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.02% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 162948919 |
| LOTUS | LTS0125140 |
| wikiData | Q104967677 |